C21H16ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C9X2
FormulaC21H16ClN3O2
IUPAC InChI Key
MXCJEFKSEFSZHJ-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,25-27H/t18-/m1/s1
IUPAC Name
7-[(R)-(4-chlorophenyl)-[(3-hydroxypyridin-2-yl)amino]methyl]quinolin-8-ol
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@H](C1=CC=C2[C](=C1O)=[N]=CC=C2)NC1=[N]=[CH]=CC=C1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713909
ChEMBL ID 592608
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:17:54 (hh:mm:ss)

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